CESTC 2008, Hejnice, Czech Republic
Programme     download as PDF Download program as PDF file
Sunday, September 28

16:00 Welcome Address

Hardcore Quantum Chemistry I
Chairman: Jiří Pittner
16:10Josef PaldusQuasidegeneracy and coupled cluster methods: Recent developments
16:50Josef NogaCoupled cluster F12 theory with Slater geminals
17:30Jacek KarwowskiA new approach to the eigenvalue problem of Dirac-Coulomb Hamiltonian
17:55Tatiana KoronaSymmetry-adapted perturbation theory with coupled cluster description of intramonomer correlation
18:15Rudolf ZahradníkFrom my life (with apologies to Bedřich Smetana)
20:00Download as PDF List in PDFPoster Session I
Monday, September 29

Chairman: Miroslav Urban
9:00 Petr Bouř Ab initio interpretation of molecular optical activity
9:40 Stephan P.A. Sauer On the accuracy of density functional theory to predict shifts in NMR shielding and spin-spin coupling constants due to hydrogen bonding
10:00 Petra Kaprálová A new quasiclassical method for modeling the high-resolution spectra of polyatomic systems
10:20 Anna Stradomska Intermediate vibronic coupling in oligothiophene crystals
Potential Surfaces and Dynamics
Chairman: Pavel Neogrady
11:00Andrzej L. SobolewskiPhotophysics of hydrogen bonds: from theory to potential applications
11:40Mario BarbattiExploring conical intersections in heterocycles using mixed quantum-classical dynamics simulations
12:00Michal Ilcin Molecular dynamics study of transport properties of vdW systems
12:20Gyorgy LendvayTrajectory surface hopping studies of nonadiabatic bimolecular reactions
Energy Transfer Processes
Chairman: Roman Čurík
14:00 Werner Jakubetz Pulse-train control of branching and parallel processes
14:40 P. Durand and I. PaidarováTowards unified formulation of dynamics and thermodynamics. Application to chemical kinetics.
15:00 Petr Slavíček Dynamics of water droplets: photoexcitation and photoionization
15:20 Rene Kalus Ionization potentials of rare-gas clusters
Theory and Experiment
Chairman: Vladimír Kellö
16:00 László Nyulássi Give computations more than experiment?
16:40 Jiří Dědeček and Štěpán SklenákMultifunctional spectroscopic and modeling approach to solve real structures in heterogenous catalysis
17:10 Petr Milko IR modes as a probe for the valence state of copper
17:30 Josef Michl Sigma electron delocalization
17:50 Geza Fogarasi Quantum chemistry - dynamics studies on tautomerism
20:00 Download as PDF List in PDFPoster Session II
Tuesday, September 30
Theory for Composite and Large Systems
Chairman: Péter Szalay
9:00 Bernd M. Rode Ab initio quantum mechanical charge field molecular dynamics (QMCF MO) - a new approach for the simulation of composite systems in solution
9:40 Matthias Ruckenbauer QM/MM with MRCI
10:00 Vladimír Sychrovský Theoretical modeling of NMR parameters for nucleic acids and peptides
10:20 Milan Ončák Solvent as a photochemical reactant: case of the rare-gas hydrides
Wave Function in Extended Systems
Chairman: Ireneusz Grabowski
11:00 Stanislav Biskupič Extraction of experimental wave function from X-ray measurement
11:40 Štefan Varga Long-range behavior of density fitting in extended systems
Farewell party
Wednesday, October 1
New Problems and New Approaches
Chairman: Péter Surján
9:00 Iwona Dabkowska Electron-driven processes. Theory as a support for experiments
9:20 Maciej Gutowski Computational Design and Properties of Materials for Hydrogen Storage
10:00 Zoltan A. Fekete Linear scaling semiempirical quantum chemical methods for peptide research
Hardcore Quantum Chemistry II
Chairman: Bogumil Jeziorski
10:40 Agnes Szabados CEPA type extension of multiconfigurational PT
11:20 Joachim Paier Many-Body Perturbation Theory applied to extended systems: MP2 and ACFDT
11:40 Leszek Meissner Coupled-cluster corrected MR-CISD method with noniterative evaluation of connected triples
12:00 Maria Barysz Recovering accurate Dirac solutions from two-component wave functions